Record Information
Version1.0
Creation date2010-04-08 22:13:10 UTC
Update date2018-05-29 01:32:20 UTC
Primary IDFDB017576
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-3-Hexenyl 3-methylbutanoate
DescriptionFood flavour. Present in tabasco pepper, bell pepper, black tea, sage, cherimaya, Mentha subspecies, nectarine, lamb's lettuce and other plants
CAS Number35154-45-1
Structure
Thumb
Synonyms
SynonymSource
(Z)-3-Hexenyl 3-methylbutanoic acidGenerator
(3Z)-3-Hexenyl 3-methylbutanoateHMDB
(Z)-3-Hexen-1-yl isovalerateHMDB
(Z)-3-Hexenyl 3-methylbutyrateHMDB
(Z)-3-Hexenyl isopentanoateHMDB
(Z)-3-Hexenyl isovalerateHMDB
(Z)-Hex-3-enyl 3-methylbutanoateHMDB
(Z)-Hex-3-enyl isovalerateHMDB
3-Hexen-1-yl 3-methylbutanoateHMDB
3-Hexenyl 3-methylbutanoateHMDB
3-Hexenyl ester(Z)-isovaleric acidHMDB
3-Hexenyl isopentanoateHMDB
3-Hexenyl isovalerateHMDB
3-Methyl-3-hexenyl ester(Z)-butanoic acidHMDB
Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl esterHMDB
Butanoic acid, 3-methyl-, (3Z)-3-hexenyl esterHMDB
Butanoic acid, 3-methyl-, 3-hexen-1-yl esterHMDB
Butanoic acid, 3-methyl-, 3-hexenyl esterHMDB
cis-3-Hexenyl isopentanoateHMDB
cis-3-Hexenyl isovalerateHMDB
cis-Hex-3-enyl 3-methylbutanoateHMDB
FEMA 3498HMDB
Hex-3-enyl isovalerateHMDB
Isovaleric acid cis-3-hexenyl esterHMDB
Isovaleric acid, 3-hexenyl esterHMDB
(Z)-3-Hexenyl 3-methylbutanoateHMDB
(Z)-3-hexenyl 3-methylbutanoatebiospider
Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-biospider
cis-3-Hexenyl 3-methylbutanoatedb_source
Isovaleric Acid, 3-hexenyl Esterbiospider
Isovaleric acid, 3-hexenyl ester, (Z)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.65ALOGPS
logP3.21ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity55.38 m³·mol⁻¹ChemAxon
Polarizability22.22 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H20O2
IUPAC name(3Z)-hex-3-en-1-yl 3-methylbutanoate
InChI IdentifierInChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
InChI KeyAIQLNKITFBJPFO-WAYWQWQTSA-N
Isomeric SMILESCC\C=C/CCOC(=O)CC(C)C
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.70%; H 10.94%; O 17.36%DFC
Melting PointNot Available
Boiling PointBp 199°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ap0-9000000000-0c809782830a2df98a23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-7900000000-fecf9121d448127a0c49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-9100000000-2e7eef2378186000febdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-fa5db637641e3c3fba29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-8900000000-54963f5b4493bb2ae704View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-9500000000-833812d3933fd77ddfe6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-9100000000-7ba0e90b1b3972856931View in MoNA
ChemSpider ID4519169
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5367681
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38278
CRC / DFC (Dictionary of Food Compounds) IDGPT98-M:KYH56-T
EAFUS ID1657
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00029347
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1016991
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference